按“信号通路”分类 - 小分子和化合物库

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星形孢菌素
- ≥98%
CAS号: 62996-74-1 Compound CID : 44259

分子式: C₂₈H₂₆N₄O₃ 分子量: 466.53

IUPAC Name: (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

SMILES: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC

InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N

InChI: 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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TAE226(NVP-TAE226),双重 FAK 和 IGF-1R 抑制剂
- ≥99%
CAS号: 761437-28-9 Compound CID : 9934347

分子式: C₂₃H₂₅ClN₆O₃ 分子量: 468.94

IUPAC Name: 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

SMILES: CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC

InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N

InChI: 1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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TAE684(NVP-TAE684),ALK抑制剂
- ≥98%
CAS号: 761439-42-3 Compound CID : 16038120

分子式: C₃₀H₄₀ClN₇O₃S 分子量: 614.2

IUPAC Name: 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC

InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N

InChI: 1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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巴马司他
- ≥98%
CAS号: 130370-60-4

分子式: C₂₃H₃₁N₃O₄S₂ 分子量: 477.64

IUPAC Name: (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide

SMILES: CC(C)CC(C(CSC1=CC=CS1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC

InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N

InChI: 1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
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CTS-1027,MMP 抑制剂
- ≥99%
CAS号: 193022-04-7

分子式: C₁₉H₂₀ClNO₆S 分子量: 425.88

IUPAC Name: 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide

SMILES: C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)NO

InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N

InChI: 1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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克唑替尼
- ≥99%
CAS号: 877399-52-5

分子式: C₂₁H₂₂Cl₂FN₅O 分子量: 450.34

IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

SMILES: CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N

InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N

InChI: 1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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GI254023X,ADAM10金属蛋白酶抑制剂
- ≥98%(HPLC)
CAS号: 260264-93-5 Compound CID : 9952396

分子式: C₂₁H₃₃N₃O₄ 分子量: 391.5

IUPAC Name: (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide

SMILES: CC(C(CCCC1=CC=CC=C1)C(=O)NC(C(=O)NC)C(C)(C)C)N(C=O)O

InChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-N

InChI: 1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
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吉特替尼
- ≥97%
CAS号: 1254053-43-4

分子式: C₂₉H₄₄N₈O₃ 分子量: 552.7115

IUPAC Name: 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

SMILES: CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5

InChIKey: GYQYAJJFPNQOOW-UHFFFAOYSA-N

InChI: 1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
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劳拉替尼
- ≥98%(HPLC)
CAS号: 1454846-35-5 Compound CID : 71731823

分子式: C₂₁H₁₉FN₆O₂ 分子量: 406.41

IUPAC Name: (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

SMILES: CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C

InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N

InChI: 1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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RXDX-101,泛-TrkA/B/C，ROS1 和 ALK 抑制剂
- ≥98%
CAS号: 1108743-60-7

分子式: C₃₁H₃₄F₂N₆O₂ 分子量: 560.64

IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6

InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N

InChI: 1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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马立马司他
- ≥99%
CAS号: 154039-60-8

分子式: C₁₅H₂₉N₃O₅ 分子量: 331.41

IUPAC Name: (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

SMILES: CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C

InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N

InChI: 1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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泼尼松龙
- ≥98%
CAS号: 50-24-8

分子式: C₂₁H₂₈O₅ 分子量: 360.44

IUPAC Name: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

SMILES: CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O

InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N

InChI: 1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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